The structures of small water clusters (up to 8 molecules) have been studied using gradient-corrected density functional theory and ab initio molecular dynamics. For smaller clusters (3,4 and 6 molecules) ring structures were found to be the most stable, while for octamers three-dimensional structur
Small Clusters of Water Molecules Using Density Functional Theory
β Scribed by Estrin, D. A.; Paglieri, L.; Corongiu, G.; Clementi, E.
- Book ID
- 111680030
- Publisher
- American Chemical Society
- Year
- 1996
- Tongue
- English
- Weight
- 282 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0022-3654
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π SIMILAR VOLUMES
The geometries and relative energies of small clusters of water molecules, (HzO), with 4 < n G 8, are reported. For each value of n we have considered the conformations corresponding to the lowest-energy minimum and those in nearby relative minima. Thus we report on six tetramers, four pentamers, si
Small molybdenum clusters up to the tetramer are investigated within the framework of the density functional theory. Both the geometry and the spin state are optimized for the dimer, trimer, and the tetramer. Moreover, all those calculations are followed by a vibrational analysis to discriminate bet